(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine

C30H53N — CID 139353167

IUPAC(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine
SMILESC=CC(CCC(=C)CCN(CC)C(CCC)CC(C)C)CC/C(C)=C(C)/C=C\C=C\C
InChIInChI=1S/C30H53N/c1-10-14-15-17-27(8)28(9)19-21-29(12-3)20-18-26(7)22-23-31(13-4)30(16-11-2)24-25(5)6/h10,12,14-15,17,25,29-30H,3,7,11,13,16,18-24H2,1-2,4-6,8-9H3/b14-10+,17-15-,28-27+
InChIKeyJNGFDZYSXUPUNU-WLWDOUNWSA-N
MW427.76 g/mol
LogP9.30
Rot. Bonds18

About (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine

(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine (PubChem CID 139353167) has the molecular formula C30H53N and a molecular weight of 427.76 g/mol. Its IUPAC name is (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine.

Molecular Properties

Compound Name(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine
PubChem CID139353167
Molecular FormulaC30H53N
Molecular Weight427.76 g/mol
Exact Mass427.42
IUPAC Name(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine
SMILESC=CC(CCC(=C)CCN(CC)C(CCC)CC(C)C)CC/C(C)=C(C)/C=C\C=C\C
InChIInChI=1S/C30H53N/c1-10-14-15-17-27(8)28(9)19-21-29(12-3)20-18-26(7)22-23-31(13-4)30(16-11-2)24-25(5)6/h10,12,14-15,17,25,29-30H,3,7,11,13,16,18-24H2,1-2,4-6,8-9H3/b14-10+,17-15-,28-27+
InChIKeyJNGFDZYSXUPUNU-WLWDOUNWSA-N
XLogP9.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine?
The IUPAC name of (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine (CID 139353167) is (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine.
What is the SMILES notation for (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine?
The canonical SMILES for (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine is C=CC(CCC(=C)CCN(CC)C(CCC)CC(C)C)CC/C(C)=C(C)/C=C\C=C\C.
What is the InChIKey of (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine?
The InChIKey is JNGFDZYSXUPUNU-WLWDOUNWSA-N. The full InChI is InChI=1S/C30H53N/c1-10-14-15-17-27(8)28(9)19-21-29(12-3)20-18-26(7)22-23-31(13-4)30(16-11-2)24-25(5)6/h10,12,14-15,17,25,29-30H,3,7,11,13,16,18-24H2,1-2,4-6,8-9H3/b14-10+,17-15-,28-27+.
What are the key properties of (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine?
(9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine has a molecular weight of 427.76 g/mol, XLogP of 9.30, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11Z,13E)-6-ethenyl-N-ethyl-9,10-dimethyl-N-(2-methylheptan-4-yl)-3-methylidenepentadeca-9,11,13-trien-1-amine is sourced from PubChem (CID 139353167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).